N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide

C18H16ClN5O3S2 — CID 121030060

IUPACN-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
SMILESO=C(CSc1nnc(NC(=O)c2cc(C3CC3)on2)s1)NCc1ccccc1Cl
InChIInChI=1S/C18H16ClN5O3S2/c19-12-4-2-1-3-11(12)8-20-15(25)9-28-18-23-22-17(29-18)21-16(26)13-7-14(27-24-13)10-5-6-10/h1-4,7,10H,5-6,8-9H2,(H,20,25)(H,21,22,26)
InChIKeyOPPFSIODJRLHJD-UHFFFAOYSA-N
MW449.95 g/mol
LogP3.72
Rot. Bonds8

About N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide

N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide (PubChem CID 121030060) has the molecular formula C18H16ClN5O3S2 and a molecular weight of 449.95 g/mol. Its IUPAC name is N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
PubChem CID121030060
Molecular FormulaC18H16ClN5O3S2
Molecular Weight449.95 g/mol
Exact Mass449.04
IUPAC NameN-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
SMILESO=C(CSc1nnc(NC(=O)c2cc(C3CC3)on2)s1)NCc1ccccc1Cl
InChIInChI=1S/C18H16ClN5O3S2/c19-12-4-2-1-3-11(12)8-20-15(25)9-28-18-23-22-17(29-18)21-16(26)13-7-14(27-24-13)10-5-6-10/h1-4,7,10H,5-6,8-9H2,(H,20,25)(H,21,22,26)
InChIKeyOPPFSIODJRLHJD-UHFFFAOYSA-N
XLogP3.72
TPSA110.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.95
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

5-cyclopropyl-N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide
CID 121030061
5-cyclopropyl-N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide
CID 121030058
5-cyclopropyl-N-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide
CID 121030063
N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 121030059
5-cyclopropyl-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide
CID 121030030
N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 121030027
5-cyclopropyl-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide
CID 121030062
N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 40833310
5-cyclopropyl-N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide
CID 121030042
N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenoxyacetamide
CID 18561131
5-cyclopropyl-N-[5-(3-methylbutylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide
CID 121029996
4-butoxy-N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 44956727

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide (CID 121030060) is N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide is O=C(CSc1nnc(NC(=O)c2cc(C3CC3)on2)s1)NCc1ccccc1Cl.
What is the InChIKey of N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide?
The InChIKey is OPPFSIODJRLHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O3S2/c19-12-4-2-1-3-11(12)8-20-15(25)9-28-18-23-22-17(29-18)21-16(26)13-7-14(27-24-13)10-5-6-10/h1-4,7,10H,5-6,8-9H2,(H,20,25)(H,21,22,26).
What are the key properties of N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide?
N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide has a molecular weight of 449.95 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 121030060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).